2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid

C10H18N2O5S — CID 18917844

IUPAC2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(2)8(9(13)14)11-10(15)12-3-5-18(16,17)6-4-12/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyWHHHCHIOLDCQMW-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.46
Rot. Bonds3

About 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid

2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 18917844) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID18917844
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-7(2)8(9(13)14)11-10(15)12-3-5-18(16,17)6-4-12/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyWHHHCHIOLDCQMW-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid (CID 18917844) is 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)N1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is WHHHCHIOLDCQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-7(2)8(9(13)14)11-10(15)12-3-5-18(16,17)6-4-12/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid?
2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 18917844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).